@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446209 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.5358 -7.8635 -0.2673 Cl 1 noname -0.0649 2 C1 6.7908 -6.7384 -0.0753 C.2 1 noname 0.0372 3 C2 7.9958 -6.8224 -0.8123 C.2 1 noname 0.0571 4 C3 6.6127 -5.6953 0.8527 C.2 1 noname -0.0143 5 F1 8.1638 -7.7964 -1.6693 F 1 noname -0.1561 6 C4 9.0259 -5.8653 -0.6232 C.2 1 noname 0.0088 7 C5 7.6247 -4.7442 1.0458 C.2 1 noname -0.0540 8 C6 8.8168 -4.8292 0.3138 C.2 1 noname -0.0387 9 C7 10.3029 -5.9433 -1.3972 C.3 1 noname 0.0304 10 C8 11.5809 -6.3772 -0.6441 C.3 1 noname 0.0963 11 C9 10.7598 -4.6391 -2.1012 C.3 1 noname 0.0904 12 C10 11.8389 -5.7212 0.6599 C.2 1 noname 0.1359 13 C11 11.5899 -7.7773 -0.1900 C.2 1 noname 0.0115 14 C12 12.6369 -6.0302 -1.7111 C.3 1 noname 0.0269 15 N1 12.2359 -4.6841 -2.1532 N.3 1 noname -0.3015 16 C13 10.2128 -4.5010 -3.4603 C.2 1 noname 0.1395 17 O1 11.9928 -4.4881 0.8090 O.2 1 noname -0.2715 18 N2 11.9469 -6.6072 1.6640 N.3 1 noname -0.1323 19 C14 11.8018 -7.8432 1.1840 C.2 1 noname 0.0073 20 C15 11.4288 -8.9663 -0.9180 C.2 1 noname 0.0141 21 C16 14.1039 -6.0671 -1.2300 C.3 1 noname -0.0314 22 O2 9.4107 -3.5700 -3.6972 O.2 1 noname -0.2694 23 N3 10.6147 -5.4101 -4.3813 N.3 1 noname -0.1248 24 C17 11.8528 -9.0693 1.8631 C.2 1 noname 0.0002 25 N4 11.4798 -10.1473 -0.2470 N.2 1 noname -0.2535 26 C18 15.1489 -6.1101 -2.3711 C.3 1 noname -0.0367 27 C19 10.2557 -5.5550 -5.6853 C.2 1 noname 0.0199 28 C20 11.6807 -10.2363 1.0971 C.2 1 noname 0.0050 29 C21 14.9829 -4.9210 -3.3351 C.3 1 noname -0.0601 30 C22 16.5500 -6.0341 -1.7350 C.3 1 noname -0.0601 31 C23 15.0509 -7.4302 -3.1631 C.3 1 noname -0.0601 32 C24 10.8667 -6.6251 -6.3713 C.2 1 noname 0.0358 33 C25 9.3376 -4.7409 -6.3823 C.2 1 noname -0.0138 34 O3 11.7596 -7.4351 -5.7392 O.3 1 noname -0.2694 35 C26 10.5766 -6.8650 -7.7254 C.2 1 noname 0.0171 36 C27 9.0425 -4.9889 -7.7333 C.2 1 noname -0.0231 37 C28 11.2486 -8.4871 -4.9172 C.3 1 noname 0.0424 38 C29 9.6565 -6.0549 -8.4273 C.2 1 noname -0.0048 39 C30 9.3624 -6.3149 -9.7874 C.2 1 noname 0.0085 40 O4 9.9054 -7.2589 -10.4034 O.2 1 noname -0.2975 41 N5 8.4893 -5.5738 -10.4904 N.3 1 noname -0.0881 42 H1 5.7486 -5.6203 1.3928 H 1 noname 0.0639 43 H2 7.4927 -3.9881 1.7189 H 1 noname 0.0623 44 H3 9.5348 -4.1221 0.4668 H 1 noname 0.0626 45 H4 10.1748 -6.6913 -2.1832 H 1 noname 0.0389 46 H5 10.4798 -3.7620 -1.5171 H 1 noname 0.0569 47 H6 12.5168 -6.7172 -2.5501 H 1 noname 0.0479 48 H7 12.5518 -4.0500 -1.4151 H 1 noname 0.1233 49 H8 12.1218 -6.3801 2.5901 H 1 noname 0.1371 50 H9 11.2757 -8.9463 -1.9260 H 1 noname 0.0843 51 H10 14.2469 -6.9531 -0.6100 H 1 noname 0.0288 52 H11 14.2909 -5.1860 -0.6130 H 1 noname 0.0288 53 H12 11.2578 -6.0591 -4.0562 H 1 noname 0.1372 54 H13 12.0107 -9.1142 2.8702 H 1 noname 0.0655 55 H14 11.7087 -11.1513 1.5482 H 1 noname 0.0839 56 H15 14.9729 -3.9869 -2.7720 H 1 noname 0.0236 57 H16 14.0498 -5.0150 -3.8911 H 1 noname 0.0236 58 H17 15.8109 -4.9009 -4.0441 H 1 noname 0.0236 59 H18 16.6930 -6.8731 -1.0519 H 1 noname 0.0236 60 H19 16.6559 -5.1010 -1.1799 H 1 noname 0.0236 61 H20 17.3150 -6.0740 -2.5110 H 1 noname 0.0236 62 H21 14.1228 -7.4671 -3.7330 H 1 noname 0.0236 63 H22 15.0848 -8.2771 -2.4780 H 1 noname 0.0236 64 H23 15.8869 -7.5031 -3.8600 H 1 noname 0.0236 65 H24 8.8725 -3.9618 -5.9192 H 1 noname 0.0640 66 H25 11.0396 -7.6440 -8.1963 H 1 noname 0.0658 67 H26 8.3715 -4.3808 -8.2043 H 1 noname 0.0631 68 H27 12.0856 -9.0290 -4.4771 H 1 noname 0.0535 69 H28 10.6295 -8.0830 -4.1141 H 1 noname 0.0535 70 H29 10.6555 -9.1790 -5.5172 H 1 noname 0.0535 71 H30 8.3203 -5.7908 -11.4204 H 1 noname 0.1274 72 H31 8.0303 -4.8297 -10.0743 H 1 noname 0.1274 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 42 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 2 25 13 20 1 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 19 1 33 18 49 1 34 19 24 1 35 20 25 2 36 20 50 1 37 21 26 1 38 21 51 1 39 21 52 1 40 23 27 1 41 23 53 1 42 24 28 2 43 24 54 1 44 25 28 1 45 26 29 1 46 26 30 1 47 26 31 1 48 27 32 2 49 27 33 1 50 28 55 1 51 29 56 1 52 29 57 1 53 29 58 1 54 30 59 1 55 30 60 1 56 30 61 1 57 31 62 1 58 31 63 1 59 31 64 1 60 32 34 1 61 32 35 1 62 33 36 2 63 33 65 1 64 34 37 1 65 35 38 2 66 35 66 1 67 36 38 1 68 36 67 1 69 37 68 1 70 37 69 1 71 37 70 1 72 38 39 1 73 39 40 2 74 39 41 1 75 41 71 1 76 41 72 1 @SUBSTRUCTURE 1 noname 1